5JOE

Crystal structure of I81 from titin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 65 2 2
Unit cell lengths	115.310, 115.310, 52.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.828 - 2.000
R-factor	0.1788
Rwork	0.177
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qeg
RMSD bond length	0.003
RMSD bond angle	0.713
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.830	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	14310
<I/σ(I)>	23.28	2.87
Completeness [%]	99.8	98.6
Redundancy	11.47	11.67
CC(1/2)		0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292.15	0.1M Tris pH 8.5; 30% w/v PEG 4000